methyl (2R,3S)-3-hydroxy-2-(naphthalen-2-ylmethylamino)butanoate

C16H19NO3 — CID 129401896

IUPACmethyl (2R,3S)-3-hydroxy-2-(naphthalen-2-ylmethylamino)butanoate
SMILESCOC(=O)[C@H](NCc1ccc2ccccc2c1)[C@H](C)O
InChIInChI=1S/C16H19NO3/c1-11(18)15(16(19)20-2)17-10-12-7-8-13-5-3-4-6-14(13)9-12/h3-9,11,15,17-18H,10H2,1-2H3/t11-,15+/m0/s1
InChIKeyWEDBRFDCUBUUOH-XHDPSFHLSA-N
MW273.33 g/mol
LogP1.85
Rot. Bonds5

About methyl (2R,3S)-3-hydroxy-2-(naphthalen-2-ylmethylamino)butanoate

methyl (2R,3S)-3-hydroxy-2-(naphthalen-2-ylmethylamino)butanoate (PubChem CID 129401896) has the molecular formula C16H19NO3 and a molecular weight of 273.33 g/mol. Its IUPAC name is methyl (2R,3S)-3-hydroxy-2-(naphthalen-2-ylmethylamino)butanoate.

Molecular Properties

Compound Namemethyl (2R,3S)-3-hydroxy-2-(naphthalen-2-ylmethylamino)butanoate
PubChem CID129401896
Molecular FormulaC16H19NO3
Molecular Weight273.33 g/mol
Exact Mass273.14
IUPAC Namemethyl (2R,3S)-3-hydroxy-2-(naphthalen-2-ylmethylamino)butanoate
SMILESCOC(=O)[C@H](NCc1ccc2ccccc2c1)[C@H](C)O
InChIInChI=1S/C16H19NO3/c1-11(18)15(16(19)20-2)17-10-12-7-8-13-5-3-4-6-14(13)9-12/h3-9,11,15,17-18H,10H2,1-2H3/t11-,15+/m0/s1
InChIKeyWEDBRFDCUBUUOH-XHDPSFHLSA-N
XLogP1.85
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.33
LogP ≤ 51.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze methyl (2R,3S)-3-hydroxy-2-(naphthalen-2-ylmethylamino)butanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 2-(naphthalen-2-ylmethylamino)propanoate
CID 60691147
methyl (2R,3S)-3-hydroxy-2-(1H-indazol-6-ylmethylamino)butanoate
CID 99793353
methyl (2S,3S)-3-hydroxy-2-[(2-methoxyphenyl)methylamino]butanoate
CID 99791945
methyl 3-amino-2-hydroxy-4-naphthalen-2-ylbutanoate
CID 154647583
1-methoxy-3-methyl-N-(naphthalen-2-ylmethyl)butan-2-amine
CID 65047641
3-methyl-N-(naphthalen-2-ylmethyl)butan-2-amine
CID 43085087
methyl (2S)-3-naphthalen-2-yl-2-(propan-2-ylamino)propanoate
CID 126517010
(2S)-4-methyl-2-(naphthalen-2-ylmethylamino)pentanoic acid
CID 102164167
methyl 2-[(3-methoxyphenyl)methylamino]-3-methylbutanoate
CID 60690958
methyl (2S)-2-[(4-bromo-3-methylphenyl)methylamino]-3-methylbutanoate
CID 66472399
methyl (2S)-2-(benzylamino)-3-methylbutanoate;hydrochloride
CID 56777091
3-methyl-N-(naphthalen-2-ylmethyl)pentan-2-amine
CID 54950144

Frequently Asked Questions

What is the IUPAC name of methyl (2R,3S)-3-hydroxy-2-(naphthalen-2-ylmethylamino)butanoate?
The IUPAC name of methyl (2R,3S)-3-hydroxy-2-(naphthalen-2-ylmethylamino)butanoate (CID 129401896) is methyl (2R,3S)-3-hydroxy-2-(naphthalen-2-ylmethylamino)butanoate.
What is the SMILES notation for methyl (2R,3S)-3-hydroxy-2-(naphthalen-2-ylmethylamino)butanoate?
The canonical SMILES for methyl (2R,3S)-3-hydroxy-2-(naphthalen-2-ylmethylamino)butanoate is COC(=O)[C@H](NCc1ccc2ccccc2c1)[C@H](C)O.
What is the InChIKey of methyl (2R,3S)-3-hydroxy-2-(naphthalen-2-ylmethylamino)butanoate?
The InChIKey is WEDBRFDCUBUUOH-XHDPSFHLSA-N. The full InChI is InChI=1S/C16H19NO3/c1-11(18)15(16(19)20-2)17-10-12-7-8-13-5-3-4-6-14(13)9-12/h3-9,11,15,17-18H,10H2,1-2H3/t11-,15+/m0/s1.
What are the key properties of methyl (2R,3S)-3-hydroxy-2-(naphthalen-2-ylmethylamino)butanoate?
methyl (2R,3S)-3-hydroxy-2-(naphthalen-2-ylmethylamino)butanoate has a molecular weight of 273.33 g/mol, XLogP of 1.85, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R,3S)-3-hydroxy-2-(naphthalen-2-ylmethylamino)butanoate is sourced from PubChem (CID 129401896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).